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In vivo rabbit data for skin irritation registered in the European New Chemicals Database (NCD) and an ECETOC Database were evaluated to characterise the distribution of irritation potential among chemicals and to assess the variability of the animal test.
EPA researchers have aggregated data on consumer product composition in a number of databases: the Chemical/Product Categories database (CPCat) [20], the Consumer Product Chemical Profiles database CPCPdb [24], and the functional use of chemicals database (FUse DB) [63, 64]).
The chemicals database portal provides cross-links to other databases with chemicals and their activities.
Data from external sources are integrated in the chemicals database portal via InChI/Keys (textual identifiers for chemical substances).
The diXa data warehouse is connected to a chemicals database portal and a human diseases database portal.
We preprocessed and mapped the free-text drug names to their ingredient level specification using the STITCH Search Tooll for Interactions of Chemicals) database [ 37].
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These data were obtained from (1) three Reference Chemicals Databases (RCD) containing data mostly on "existing chemicals" (on the EU industrial market before 1981) and (2) from the European New Chemicals Database (NCD) of the ex-European Chemicals Bureau (ex-ECB) containing data on "new chemicals" notified under Directive 67/548/EEC (introduced to the EU industrial market after September 1981).
NCI 2012 chemical database was screened against AARRR.14 CPH and identified 25 best-fit molecules.
Virtual screening was carried out using an in-house chemical database of 540,000 compounds pre-filtered by our established cell-based partition chemistry-space matrix calculation algorithm48.
In fact a very complicated chemical system is mapped on these variables via a thermo chemical database.
Phenyl-piperazines were designed and synthesized based on pharmacophore for uro-selective α1-adrenoceptor antagonists and 3D chemical database searching.
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